Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1020575-89-6 / 1-(5-bromo-2-nitrophenyl)ethanol
1-(5-Bromo-2-nitrophenyl)ethan-1-ol | DTXSID30662756 | RefChem:225674
Basic Information
CAS
1020575-89-6
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
CC(C1=C(C=CC(=C1)Br)[N+](=O)[O-])O
InChI
InChI=1S/C8H8BrNO3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-5,11H,1H3
InChIKey
QVXFCFXDPDWGNG-UHFFFAOYSA-N
Synonyms
1-(5-Bromo-2-nitrophenyl)ethan-1-ol
DTXSID30662756
RefChem:225674
DTXCID70613505
1-(5-BROMO-2-NITROPHENYL)ETHANOL
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.43
TPSA
63.37
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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